3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one

C26H30ClN3O — CID 58425147

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCN1CCCCC1
InChIInChI=1S/C26H30ClN3O/c27-23-9-5-7-20(17-23)19-6-4-8-22(16-19)26(21-10-11-21)18-24(28)30(25(26)31)15-14-29-12-2-1-3-13-29/h4-9,16-17,21,28H,1-3,10-15,18H2/b28-24+
InChIKeyDZJRGHRTVRMBIO-ZZIIXHQDSA-N
MW436.00 g/mol
LogP5.35
Rot. Bonds6

About 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one (PubChem CID 58425147) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
PubChem CID58425147
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCN1CCCCC1
InChIInChI=1S/C26H30ClN3O/c27-23-9-5-7-20(17-23)19-6-4-8-22(16-19)26(21-10-11-21)18-24(28)30(25(26)31)15-14-29-12-2-1-3-13-29/h4-9,16-17,21,28H,1-3,10-15,18H2/b28-24+
InChIKeyDZJRGHRTVRMBIO-ZZIIXHQDSA-N
XLogP5.35
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one (CID 58425147) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCN1CCCCC1.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one?
The InChIKey is DZJRGHRTVRMBIO-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H30ClN3O/c27-23-9-5-7-20(17-23)19-6-4-8-22(16-19)26(21-10-11-21)18-24(28)30(25(26)31)15-14-29-12-2-1-3-13-29/h4-9,16-17,21,28H,1-3,10-15,18H2/b28-24+.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one has a molecular weight of 436.00 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one is sourced from PubChem (CID 58425147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).